[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate

C26H26O3 — CID 145122713

IUPAC[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1-c1ccc(C)cc1
InChIInChI=1S/C26H26O3/c1-4-19(3)26(28)29-17-24-15-23(21-11-7-20(16-27)8-12-21)13-14-25(24)22-9-5-18(2)6-10-22/h4-15,27H,16-17H2,1-3H3/b19-4+
InChIKeyVSRNWPTUCZLATI-RMOCHZDMSA-N
MW386.49 g/mol
LogP5.83
Rot. Bonds6

About [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate

[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate (PubChem CID 145122713) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate
PubChem CID145122713
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1-c1ccc(C)cc1
InChIInChI=1S/C26H26O3/c1-4-19(3)26(28)29-17-24-15-23(21-11-7-20(16-27)8-12-21)13-14-25(24)22-9-5-18(2)6-10-22/h4-15,27H,16-17H2,1-3H3/b19-4+
InChIKeyVSRNWPTUCZLATI-RMOCHZDMSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate
CID 134193261
[4-[2-(methoxymethyl)-4-(4-methylphenyl)phenyl]phenyl]methanol
CID 145122079
[2-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 145122374
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-(4-methylphenyl)phenyl]methyl prop-2-enoate
CID 145121937
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
[5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122040
[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122358
[2-[4-(2-hydroxyethoxy)phenyl]-5-phenylphenyl]methyl 2-methylprop-2-enoate
CID 134200878
2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 134200446
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate (CID 145122713) is [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1-c1ccc(C)cc1.
What is the InChIKey of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is VSRNWPTUCZLATI-RMOCHZDMSA-N. The full InChI is InChI=1S/C26H26O3/c1-4-19(3)26(28)29-17-24-15-23(21-11-7-20(16-27)8-12-21)13-14-25(24)22-9-5-18(2)6-10-22/h4-15,27H,16-17H2,1-3H3/b19-4+.
What are the key properties of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate?
[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 386.49 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 145122713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).